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Abstract:

As the quality of computational scientific applications improved over the years, it has made computational modelling a worthy partner of experimental science. However, the power of the supercomputers currently available are no longer sufficient for satisfying the requirements from application scientists. The increasing power of PCs and workstations offers an alternative approach to “inexpensive” high-performance computing. Computational Grids are emerging as a new paradigm for aggregation of heterogeneous and distributed resources for large-scale computing and data intensive problems. One of the scientific domains that will benefit from the outcome of the Grid is virtual screening, a new approach attracting increasing levels of interest in the pharmaceutical industry as a productive technology in the search for novel lead compounds. We have developed a message-oriented approach for coping with the requirements for carrying out a state-of-the-art virtual screening procedure. We implemented a message-oriented light-weight Grid, based on the message-oriented approach, to perform a state-of-the-art virtual screening procedure over heterogeneous platforms and operating systems. The virtual screening application results demonstrate the ease of use and power of our Grid system.